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NCID-ZINC01679324

 MMsINC code: MMs02313900
Type: Neutral
Formula: C9H9NO3
SMILES:   OC(=O)C(=O)Cc1ccc(N)cc1
InChI:   InChI=1/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -1.46798  SlogP: 0.46497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739827  Sterimol/B1: 2.42401  Sterimol/B2: 2.611  Sterimol/B3: 3.54408
  Sterimol/B4: 4.82273  Sterimol/L: 12.7789 
 
 Surface and Volume Properties
  Accessible surface: 372.258  Positive charged surface: 222.18  Negative charged surface: 150.078  Volume: 165.375
  Hydrophobic surface: 174.062  Hydrophilic surface: 198.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02313901
NCID-ZINC01679324